3-methyl-7-nitro-1,2-benzoxazol-6-ol

• ChemBase ID: 88394
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: o1nc(c2ccc(c(c12)[N+](=O)[O-])O)C
• Canonical SMILES: [O-][N+](=O)c1c(O)ccc2c1onc2C
• InChI: InChI=1S/C8H6N2O4/c1-4-5-2-3-6(11)7(10(12)13)8(5)14-9-4/h2-3,11H,1H3
• InChIKey: JLAOOOJONJCBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-nitro-1,2-benzoxazol-6-ol
• IUPAC Traditional name: 3-methyl-7-nitro-1,2-benzoxazol-6-ol
• Synonyms: 6-Hydroxy-3-methyl-7-nitrobenzo[d]isoxazole; 6-Hydroxy-3-methyl-7-nitro-1,2-benzisoxazole; 3-Methyl-7-nitro-1,2-benzisoxazol-6-ol

Database IDs

• CAS Number: 112429-42-2
• MDL Number: MFCD14586346
• PubChem SID: 162075352
• PubChem CID: 14006598

CALCULATED PROPERTIES

• Acid pKa: 5.828867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9595275
• LogD (pH = 7.4): -0.31794164
• Log P: 1.1244581
• Molar Refractivity: 47.7248 cm^3
• Polarizability: 18.147367 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold